Estimation of the quantitative structure-activity relationship descriptor sigma s0 for di- and tri-substituted benzene derivatives.
The quantitative structure-activity relationship descriptor sigma S0, representing the contributions from dispersion and repulsion interactions can be expressed as follows: (1) for disubstituted benzene derivatives, sigma S0(1, 2) = 0.831 sigma sigma S0(mono) - 0.004, sigma S0(1, 3) = 0.855 sigma sigma S0(mono) - 0.007, and sigma S0(1, 4) = 0.874 sigma sigma S0(mono) - 0.018; (2) for trisubstituted benzene derivatives, sigma S0(1, 3, 5) = 0.752 sigma sigma S0(mono) - 0.017, sigma S0(1, 2, 4) = 0.715 sigma sigma S0(mono) + 0.006, and sigma S0(1, 2, 3) = 0.723 x sigma sigma S0(mono) - 0.006. These are revealed to be successful for the estimation of the descriptors sigma S degrees for optional di- and tri-substituted benzene derivatives, and meet the needs of the practical qualitative structure-activity relationships.
Sasaki
Y
Y
Faculty of Pharmaceutical Sciences, Osaka University, Japan.
Kawaki
H
H
Takagi
T
T
D001555:Benzene Derivatives / Q000737:chemistry*; D016014:Linear Models; D008956:Models, Chemical; D013329:Structure-Activity Relationship
D001555:Benzene Derivatives